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    Opaliferin

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Dtxsid001043681, (2r*,3ar*,4's*,5's*,6as*,e)-4'-hydroxy-5'-((r*)-3-hydroxybutyl)- 4-((r*)-5-methyldihydrofuran-2(3h)-ylidene)hexahydro- 3'h-spiro[cyclopenta[b]furan-2,2'-furan]-5(3h)-one, 1625643-91-5
    Molecular Formula
    C19H28O6
    Molecular Weight
    352.4  g/mol
    InChI Key
    JACPLNLRQCNGQJ-FACFEIAPSA-N
    (2R,3aR,4'S,5'S,6aS)-4'-hydroxy-5'-[(3R)-3-hydroxybutyl]-4-[(2E,5R)-5-methyloxolan-2-ylidene]-tetrahydrospiro[cyclopenta[b]furan-2,2'-oxolan]-5-one is a natural product found in Cordyceps with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2R,3aR,4E,4'S,5'S,6aS)-4'-hydroxy-5'-[(3R)-3-hydroxybutyl]-4-[(5R)-5-methyloxolan-2-ylidene]spiro[3,3a,6,6a-tetrahydrocyclopenta[b]furan-2,2'-oxolane]-5-one
    2.1.2 InChI
    InChI=1S/C19H28O6/c1-10(20)3-5-15-14(22)9-19(24-15)8-12-17(25-19)7-13(21)18(12)16-6-4-11(2)23-16/h10-12,14-15,17,20,22H,3-9H2,1-2H3/b18-16+/t10-,11-,12+,14+,15+,17+,19+/m1/s1
    2.1.3 InChI Key
    JACPLNLRQCNGQJ-FACFEIAPSA-N
    2.1.4 Canonical SMILES
    CC1CCC(=C2C3CC4(CC(C(O4)CCC(C)O)O)OC3CC2=O)O1
    2.1.5 Isomeric SMILES
    C[C@@H]1CC/C(=C\2/[C@H]3C[C@@]4(C[C@@H]([C@@H](O4)CC[C@@H](C)O)O)O[C@H]3CC2=O)/O1
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Dtxsid001043681

    2. (2r*,3ar*,4's*,5's*,6as*,e)-4'-hydroxy-5'-((r*)-3-hydroxybutyl)- 4-((r*)-5-methyldihydrofuran-2(3h)-ylidene)hexahydro- 3'h-spiro[cyclopenta[b]furan-2,2'-furan]-5(3h)-one

    3. 1625643-91-5

    2.3 Create Date
    2015-12-25
    3 Chemical and Physical Properties
    Molecular Weight 352.4 g/mol
    Molecular Formula C19H28O6
    XLogP30.8
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count3
    Exact Mass352.18858861 g/mol
    Monoisotopic Mass352.18858861 g/mol
    Topological Polar Surface Area85.2 Ų
    Heavy Atom Count25
    Formal Charge0
    Complexity587
    Isotope Atom Count0
    Defined Atom Stereocenter Count7
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1